Marvin  01301211002D          

 20 22  0  0  0  0            999 V2000
    9.6006   -9.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6006  -10.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861   -9.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861  -10.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1717   -9.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1717  -10.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0296   -9.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0296  -10.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3151   -9.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3151  -10.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4586   -9.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4586  -10.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7441   -9.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7441  -10.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3150   -8.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3150  -11.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0295  -12.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0294  -12.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7439  -13.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3149  -13.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  7  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <ID>
CHEBI:40677

> <NAME>
3-(10-methyl-9-anthryl)propanoic acid

> <DEFINITION>
Anthracene substituted at C-9 by a propionic acid group and at C-10 by a methyl group.

> <STAR>
3

> <SYNONYM>
3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID; 3-(10-methyl-9-anthryl)propionic acid

> <IUPAC_NAME>
3-(10-methylanthracen-9-yl)propanoic acid

> <FORMULA>
C18H16O2

> <MASS>
264.31840

> <MONOISOTOPIC_MASS>
264.11503

> <CHARGE>
0

> <SMILES>
Cc1c2ccccc2c(CCC(O)=O)c2ccccc12

> <INCHI>
InChI=1S/C18H16O2/c1-12-13-6-2-4-8-15(13)17(10-11-18(19)20)16-9-5-3-7-14(12)16/h2-9H,10-11H2,1H3,(H,19,20)

> <INCHIKEY>
CKQINRXZVYBCSC-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
3340800

> <PDBECHEM_ACCESSION>
AN1

> <PUBMED_CITATION>
12093912

$$$$